2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

C13H20F2N2OS — CID 103150145

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCCNC1CCCc2sc(CCOCC(F)F)nc21
InChIInChI=1S/C13H20F2N2OS/c1-2-16-9-4-3-5-10-13(9)17-12(19-10)6-7-18-8-11(14)15/h9,11,16H,2-8H2,1H3
InChIKeyPZVJDAMEJZZDLM-UHFFFAOYSA-N
MW290.38 g/mol
LogP2.95
Rot. Bonds7

About 2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (PubChem CID 103150145) has the molecular formula C13H20F2N2OS and a molecular weight of 290.38 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
PubChem CID103150145
Molecular FormulaC13H20F2N2OS
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCCNC1CCCc2sc(CCOCC(F)F)nc21
InChIInChI=1S/C13H20F2N2OS/c1-2-16-9-4-3-5-10-13(9)17-12(19-10)6-7-18-8-11(14)15/h9,11,16H,2-8H2,1H3
InChIKeyPZVJDAMEJZZDLM-UHFFFAOYSA-N
XLogP2.95
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (CID 103150145) is 2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is CCNC1CCCc2sc(CCOCC(F)F)nc21.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The InChIKey is PZVJDAMEJZZDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2OS/c1-2-16-9-4-3-5-10-13(9)17-12(19-10)6-7-18-8-11(14)15/h9,11,16H,2-8H2,1H3.
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine has a molecular weight of 290.38 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 103150145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).